dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate

C72H146N4O6 — CID 135234095

IUPACdodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
SMILESCCCCCCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCCCC)CC(O)CNCCCC(=O)OCCCCCCCCCCCC)CC(O)CNCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C72H146N4O6/c1-5-9-13-17-21-25-29-31-32-34-36-40-44-48-60-76(68-70(78)66-74-58-54-56-72(80)82-64-52-46-42-38-28-24-20-16-12-8-4)62-50-49-61-75(59-47-43-39-35-33-30-26-22-18-14-10-6-2)67-69(77)65-73-57-53-55-71(79)81-63-51-45-41-37-27-23-19-15-11-7-3/h69-70,73-74,77-78H,5-68H2,1-4H3
InChIKeyHUVJMFYKJSDEQG-UHFFFAOYSA-N
MW1163.98 g/mol
LogP18.94
Rot. Bonds71

About dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate

dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate (PubChem CID 135234095) has the molecular formula C72H146N4O6 and a molecular weight of 1163.98 g/mol. Its IUPAC name is dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate.

Molecular Properties

Compound Namedodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
PubChem CID135234095
Molecular FormulaC72H146N4O6
Molecular Weight1163.98 g/mol
Exact Mass1163.12
IUPAC Namedodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
SMILESCCCCCCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCCCC)CC(O)CNCCCC(=O)OCCCCCCCCCCCC)CC(O)CNCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C72H146N4O6/c1-5-9-13-17-21-25-29-31-32-34-36-40-44-48-60-76(68-70(78)66-74-58-54-56-72(80)82-64-52-46-42-38-28-24-20-16-12-8-4)62-50-49-61-75(59-47-43-39-35-33-30-26-22-18-14-10-6-2)67-69(77)65-73-57-53-55-71(79)81-63-51-45-41-37-27-23-19-15-11-7-3/h69-70,73-74,77-78H,5-68H2,1-4H3
InChIKeyHUVJMFYKJSDEQG-UHFFFAOYSA-N
XLogP18.94
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds71
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.98
LogP ≤ 518.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate with MolForge

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Related Compounds

pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 166813931
pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate
CID 159780960
pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 146409419
dodecyl 4-[4-[[3-[bis(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]butanoate;dodecyl 4-[(4-dodecoxy-4-oxobutyl)-[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]butanoate;ethane
CID 159054804
dodecyl 4-[(4-dodecoxy-4-oxobutyl)-[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]butanoate;dodecyl 4-[3-[(4-dodecoxy-4-oxobutyl)-methylamino]propylamino]butanoate;dodecyl 4-[4-[[3-[(4-dodecoxy-4-oxobutyl)-(4-oxo-4-tridecoxybutyl)amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]butanoate
CID 159015987
pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 158726105
8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid
CID 176894869
nonyl 4-(nonylamino)butanoate
CID 142432007
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate
CID 138548479
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate?
The IUPAC name of dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate (CID 135234095) is dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate.
What is the SMILES notation for dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate?
The canonical SMILES for dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate is CCCCCCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCCCC)CC(O)CNCCCC(=O)OCCCCCCCCCCCC)CC(O)CNCCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate?
The InChIKey is HUVJMFYKJSDEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H146N4O6/c1-5-9-13-17-21-25-29-31-32-34-36-40-44-48-60-76(68-70(78)66-74-58-54-56-72(80)82-64-52-46-42-38-28-24-20-16-12-8-4)62-50-49-61-75(59-47-43-39-35-33-30-26-22-18-14-10-6-2)67-69(77)65-73-57-53-55-71(79)81-63-51-45-41-37-27-23-19-15-11-7-3/h69-70,73-74,77-78H,5-68H2,1-4H3.
What are the key properties of dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate?
dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate has a molecular weight of 1163.98 g/mol, XLogP of 18.94, 71 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate is sourced from PubChem (CID 135234095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).